ACCESSION: MSBNK-AAFC-AC000626
RECORD_TITLE: Stachybocin C; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard
CH$NAME: Stachybocin C
CH$NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-6-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]hexanoic acid
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C52H70N2O11
CH$EXACT_MASS: 898.49797
CH$SMILES: C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)[C@@H](CCCCN6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)C(=O)O)O)(CC[C@H](C2(C)C)O)C
CH$IUPAC: InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)/t26-,27-,34+,37-,38?,39?,40-,43-,49+,50+,51-,52-/m1/s1
CH$LINK: INCHIKEY
GBUQOBUNFQDAQG-CRDDFVEESA-N
CH$LINK: PUBCHEM
CID:10677176
CH$LINK: KNAPSACK
C00016149
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 4.07
AC$CHROMATOGRAPHY: NAPS_RTI 1456
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 877.4941
MS$FOCUSED_ION: PRECURSOR_M/Z 921.4866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0adi-0000073096-326824068979a26fb993
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
486.1777 C28H26N2O6+ -1.71
490.2595 C31H35N2O2Na1+ 0.83
507.2809 C25H42N1O8Na1+ 1.25
508.2662 C27H40O9+ -0.95
536.2604 C28H40O10+ -2.23
637.3198 C44H42N2O1Na1+ 1.31
651.3058 C39H43N2O7+ -1.05
653.3192 C36H47N1O10+ -0.38
669.3147 C37H46N2O8Na1+ 0.09
681.3102 C47H41N2O3+ -1.45
697.3074 C50H42O2Na1+ -0.48
859.4829 C48H70N1O11Na1+ -1.42
875.4744 C52H68O10Na1+ 4.46
877.4941 C51H70N2O9Na1+ -3.73
903.4753 C52H68N2O10Na1+ -1.47
921.4844 C52H70N2O11Na1+ -3.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
486.1785 11298.322265625 31
490.2591 20458.189453125 58
507.2803 174974.484375 504
508.2667 201101.5625 579
536.2616 75344.7421875 216
637.319 22505.359375 63
651.3065 24176.97265625 68
653.3194 55008.5625 157
669.3146 44520.7265625 127
681.3112 19835.47265625 56
697.3077 18660.556640625 52
859.4841 89960.7578125 258
875.4705 92949.8125 267
877.4974 346343.03125 999
878.5025 20733.052734375 58
903.4766 81467.1796875 234
921.4872 314976.625 908
//
